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Ac4NdSi4

Alexandria ALEX

Alex-ID: agm003591968 · Space group: P4_2/n (#86)

Basic Information

Formula
Ac4NdSi4
Alex-ID
agm003591968
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
574.12
ų
Cell a
6.3546
Å
Cell b
9.5051
Å
Cell c
9.5051
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4NdSi4
Ac
8.00 · 44.4%
Nd
2.00 · 11.1%
Si
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1747
eV/atom
Formation energy
-0.4002
eV/atom
Corrected total energy
-92.9995
eV
Raw total energy
-92.9995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0436
eV
DOS at Fermi level
19.7005
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

AB4C4_177_spg86

Decomposition

Ac3Si2 NdSi AcSi

Computed at

2022-04-06 00:04:58.955588

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003591968).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003591968
data_agm003591968
_cell_length_a     6.35459
_cell_length_b     9.50513
_cell_length_c     9.50513
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       574.12171
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.36122 0.29696 0.93126 1.00000
  Ac2 Ac 0.86122 0.56874 0.79696 1.00000
  Ac3 Ac 0.36122 0.70304 0.06874 1.00000
  Ac4 Ac 0.13878 0.20304 0.56874 1.00000
  Ac5 Ac 0.63878 0.93126 0.70304 1.00000
  Ac6 Ac 0.13878 0.79696 0.43126 1.00000
  Ac7 Ac 0.86122 0.43126 0.20304 1.00000
  Ac8 Ac 0.63878 0.06874 0.29696 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.65187 0.74716 0.35956 1.00000
  Si2 Si 0.65187 0.25284 0.64044 1.00000
  Si3 Si 0.15187 0.85956 0.75284 1.00000
  Si4 Si 0.84813 0.24716 0.85956 1.00000
  Si5 Si 0.84813 0.75284 0.14044 1.00000
  Si6 Si 0.34813 0.35956 0.25284 1.00000
  Si7 Si 0.34813 0.64044 0.74716 1.00000
  Si8 Si 0.15187 0.14044 0.24716 1.00000
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